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Compare vibrational frequencies in CCCBDB for CH3CHO+ (acetaldehyde cation)

wB97X-D/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3235 3235    A'      
2 A' 3049 3049    A'      
3 A' 2989 2989   174 A'   2815  
4 A' 1569 1569    A'      
5 A' 1484 1484   56 A'   1428  
6 A' 1351 1351   36 A'   1315  
7 A' 1224 1224   124 A'   1100  
8 A' 1055 1055   23 A'   1032  
9 A' 894 894   71 A'   823  
10 A' 414 414   51 A'   363  
11 A" 3130 3130    A"      
12 A" 1464 1464    A"      
13 A" 1087 1087    A"      
14 A" 796 796   54 A"   742  
15 A" 80 80   -65 A"   145  
The calculated vibrational frequencies were scaled by 1

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.